Ab initio molecular dynamics simulation of a pressure induced zinc blende to rocksalt phase transition in SiC

The high-pressure induced phase transformation from the zinc blende to rocksalt structure in SiC has been studied by the ab initio molecular dynamics method. The simulations showed that SiC passes through a tetragonal intermediate state before transforming to a monoclinic phase at 160 GPa. The mechanism for this phase transformation agrees well with recent ab initio MD simulations, in which the applied pressure was as high as similar to 600 GPa, but in the present study the transformation occurs at much lower pressure.